4-methoxy-2,2-dimethyl-7-nitro-3H-1-benzofuran

C11H13NO4 — CID 22404816

IUPAC4-methoxy-2,2-dimethyl-7-nitro-3H-1-benzofuran
SMILESCOc1ccc([N+](=O)[O-])c2c1CC(C)(C)O2
InChIInChI=1S/C11H13NO4/c1-11(2)6-7-9(15-3)5-4-8(12(13)14)10(7)16-11/h4-5H,6H2,1-3H3
InChIKeyIUHFJTHXUBDAOJ-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.32
Rot. Bonds2

About 4-methoxy-2,2-dimethyl-7-nitro-3H-1-benzofuran

4-methoxy-2,2-dimethyl-7-nitro-3H-1-benzofuran (PubChem CID 22404816) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-methoxy-2,2-dimethyl-7-nitro-3H-1-benzofuran.

Molecular Properties

Compound Name4-methoxy-2,2-dimethyl-7-nitro-3H-1-benzofuran
PubChem CID22404816
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name4-methoxy-2,2-dimethyl-7-nitro-3H-1-benzofuran
SMILESCOc1ccc([N+](=O)[O-])c2c1CC(C)(C)O2
InChIInChI=1S/C11H13NO4/c1-11(2)6-7-9(15-3)5-4-8(12(13)14)10(7)16-11/h4-5H,6H2,1-3H3
InChIKeyIUHFJTHXUBDAOJ-UHFFFAOYSA-N
XLogP2.32
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,2-dimethyl-7-nitro-3H-1-benzofuran?
The IUPAC name of 4-methoxy-2,2-dimethyl-7-nitro-3H-1-benzofuran (CID 22404816) is 4-methoxy-2,2-dimethyl-7-nitro-3H-1-benzofuran.
What is the SMILES notation for 4-methoxy-2,2-dimethyl-7-nitro-3H-1-benzofuran?
The canonical SMILES for 4-methoxy-2,2-dimethyl-7-nitro-3H-1-benzofuran is COc1ccc([N+](=O)[O-])c2c1CC(C)(C)O2.
What is the InChIKey of 4-methoxy-2,2-dimethyl-7-nitro-3H-1-benzofuran?
The InChIKey is IUHFJTHXUBDAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-11(2)6-7-9(15-3)5-4-8(12(13)14)10(7)16-11/h4-5H,6H2,1-3H3.
What are the key properties of 4-methoxy-2,2-dimethyl-7-nitro-3H-1-benzofuran?
4-methoxy-2,2-dimethyl-7-nitro-3H-1-benzofuran has a molecular weight of 223.23 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,2-dimethyl-7-nitro-3H-1-benzofuran is sourced from PubChem (CID 22404816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).